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PUBCHEM-ZINC06462079

 MMsINC code: MMs03748796
Type: Neutral
Formula: C30H35N5O4
SMILES:   O(C)c1ccc(cc1N(C(C(=O)NC(CC)(C)C)c1ccc(OC)cc1)C(=O)Cn1nnc2c1
cccc2)C
InChI:   InChI=1/C30H35N5O4/c1-7-30(3,4)31-29(37)28(21-13-15-22(38-5)16-14-21)35(25-18-20(2)12-17-26(25)39-6)27(36)19-34-24-11-9-8-10-23(24)32-33-34/h8-18,28H,7,19H2,1-6H3,(H,31,37)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.641 g/mol  logS: -6.63966  SlogP: 5.19812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288964  Sterimol/B1: 2.75619  Sterimol/B2: 4.09121  Sterimol/B3: 8.02893
  Sterimol/B4: 10.864  Sterimol/L: 18.3336 
 
 Surface and Volume Properties
  Accessible surface: 803.166  Positive charged surface: 516.604  Negative charged surface: 286.562  Volume: 517.625
  Hydrophobic surface: 649.286  Hydrophilic surface: 153.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.